2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide

C57H64F2N10O4 — CID 169228919

About 2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide

2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide (PubChem CID 169228919) has the molecular formula C57H64F2N10O4 and a molecular weight of 991.20 g/mol. Its IUPAC name is 2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 169228919
• Molecular Formula: C57H64F2N10O4
• Molecular Weight: 991.20 g/mol
• Exact Mass: 990.51
• IUPAC Name: 2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc9c(C(CCC=O)C(=O)NC)nn(C)c9c8)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C57H64F2N10O4/c1-4-41-46(58)12-8-36-24-40(71)26-44(48(36)41)51-49(59)52-45(29-61-51)53(69-30-37-9-10-38(31-69)62-37)64-55(63-52)73-33-57(15-16-57)32-67-21-17-56(18-22-67)27-39(28-56)68-19-13-34(14-20-68)35-7-11-42-47(25-35)66(3)65-50(42)43(6-5-23-70)54(72)60-2/h1,7-8,11-12,23-26,29,34,37-39,43,62,71H,5-6,9-10,13-22,27-28,30-33H2,2-3H3,(H,60,72)
• InChIKey: TYPIDEKKUIBGTG-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 153.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.20
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide (CID 169228919) is 2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc9c(C(CCC=O)C(=O)NC)nn(C)c9c8)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?

The InChIKey is TYPIDEKKUIBGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64F2N10O4/c1-4-41-46(58)12-8-36-24-40(71)26-44(48(36)41)51-49(59)52-45(29-61-51)53(69-30-37-9-10-38(31-69)62-37)64-55(63-52)73-33-57(15-16-57)32-67-21-17-56(18-22-67)27-39(28-56)68-19-13-34(14-20-68)35-7-11-42-47(25-35)66(3)65-50(42)43(6-5-23-70)54(72)60-2/h1,7-8,11-12,23-26,29,34,37-39,43,62,71H,5-6,9-10,13-22,27-28,30-33H2,2-3H3,(H,60,72).

What are the key properties of 2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?

2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide has a molecular weight of 991.20 g/mol, XLogP of 7.73, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 169228919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).